KitchenSong / effective_mass_tensor

effective_mass_tensor

Example : A band minimum at L point in reciprocal space of PbTe (Rocksalt structure)

Basic idea

i. Calculate energy on a mesh around L point using Quantum Espresso.
ii. Interplate the energy value at +dx, -dx, +dy, -dy, +dz, -dz, etc.
iii. Use finite method to calculate the tensor of effective mass.

• cdt.py can be used to generate unifor mesh for general purpose.